2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester

Base Information

• Chemical Name: 2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester
• CAS No.: 125175-64-6
• Molecular Formula: C31H52O6Si
• Molecular Weight: 548.82648
• Mol file: 125175-64-6.mol

Synonyms:2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester;4a’,6’-Anhydro-4-tert-butyldimethylsilyl Simvastatin;2,2-DiMethylbutanoic Acid [3R-[3α,5β,5aα,6α(2R*,4R*),7α,9aS*]]-6-[2-[4-[[(1,1-DiMethylethyl)diMethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-Methyl-2H-3,9a-Methano-1-benzoxepin-5-yl Ester

Chemical Property of 2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester

Chemical Property:

• Melting Point: 132-134°C
• Refractive Index: 1.51
• PSA: 71.06000
• LogP: 6.82790
• Storage Temp.: Refrigerator
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate

Purity/Quality:

99% ^*data from raw suppliers

4a’,6’-Anhydro-4-tert-butyldimethylsilylSimvastatin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Intermediate of the Simvastatin hydroxymethyl metabolite preparation

Technology Process of 2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester

There total 7 articles about 2,2-Dimethylbutanoic Acid [3R-[3a,5,5aa,6a(2R*,4R*),7a,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2,2-Dimethyl-butyric acid (1aR,3R,4R,4aS,5S,7R,8aR)-4-{2-[(2R,4R)-4-(tert-butyl-dimethyl-silanyloxy)-6-oxo-tetrahydro-pyran-2-yl]-ethyl}-2-iodo-3,7-dimethyl-octahydro-1-oxa-cyclopropa[d]naphthalen-5-yl ester (125175-63-5,125276-16-6) → 2,2-Dimethyl-butyric acid (1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-(tert-butyl-dimethyl-silanyloxy)-6-oxo-tetrahydro-pyran-2-yl]-ethyl}-4-methyl-11-oxa-tricyclo[7.2.1.01,6]dodec-2-en-7-yl ester (125175-64-6)

Guidance literature:

With pyridine; bis(tri-n-butyltin); In benzene; Yield given; Heating; Irradiation;

DOI:10.1021/jo00033a012

Reference yield:

simvastatin (123049-81-0,79902-63-9) → 2,2-Dimethyl-butyric acid (1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-(tert-butyl-dimethyl-silanyloxy)-6-oxo-tetrahydro-pyran-2-yl]-ethyl}-4-methyl-11-oxa-tricyclo[7.2.1.01,6]dodec-2-en-7-yl ester (125175-64-6)

Guidance literature:

Multi-step reaction with 6 steps

1: imidazole / dimethylformamide

2: CH₂Cl₂ / -78 °C

3: 30percent H₂O₂ / tetrahydrofuran / 0 deg C to r.t.

4: 92 percent / tri-n-butyltin hydride, AIBN / benzene / Heating

5: I₂, HgO, pyridine / CCl₄ / Ambient temperature

6: (n-Bu₃Sn)2, pyridine / benzene / Heating; Irradiation

With pyridine; 1H-imidazole; 2,2'-azobis(isobutyronitrile); dihydrogen peroxide; iodine; tri-n-butyl-tin hydride; bis(tri-n-butyltin); mercury(II) oxide; In tetrahydrofuran; tetrachloromethane; dichloromethane; N,N-dimethyl-formamide; benzene;

DOI:10.1021/jo00033a012

Reference yield:

tert-butyldimethylsilyl chloride (18162-48-6) → 2,2-Dimethyl-butyric acid (1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-(tert-butyl-dimethyl-silanyloxy)-6-oxo-tetrahydro-pyran-2-yl]-ethyl}-4-methyl-11-oxa-tricyclo[7.2.1.01,6]dodec-2-en-7-yl ester (125175-64-6)

Guidance literature:

Multi-step reaction with 6 steps

1: imidazole / dimethylformamide

2: CH₂Cl₂ / -78 °C

3: 30percent H₂O₂ / tetrahydrofuran / 0 deg C to r.t.

4: 92 percent / tri-n-butyltin hydride, AIBN / benzene / Heating

5: I₂, HgO, pyridine / CCl₄ / Ambient temperature

6: (n-Bu₃Sn)2, pyridine / benzene / Heating; Irradiation

With pyridine; 1H-imidazole; 2,2'-azobis(isobutyronitrile); dihydrogen peroxide; iodine; tri-n-butyl-tin hydride; bis(tri-n-butyltin); mercury(II) oxide; In tetrahydrofuran; tetrachloromethane; dichloromethane; N,N-dimethyl-formamide; benzene;

DOI:10.1021/jo00033a012

upstream raw materials:

2,2-Dimethyl-butyric acid (1aR,3R,4R,4aS,5S,7R,8aR)-4-{2-[(2R,4R)-4-(tert-butyl-dimethyl-silanyloxy)-6-oxo-tetrahydro-pyran-2-yl]-ethyl}-2-iodo-3,7-dimethyl-octahydro-1-oxa-cyclopropa[d]naphthalen-5-yl ester

simvastatin

tert-butyldimethylsilyl chloride

6(R)-<2-<8(S)-((2,2-Dimethylbutyryl)oxy)-2(S),6(R)-dimethyl-1,2,6,7,8,8a(R)-hexahydronaphth-1(S)-yl>ethyl>-4(R)-((tert-butyldimethylsilyl)oxy)-3,4,5,6-tetrahydro-2H-pyran-2-one

Downstream raw materials:

(4R,6R)-4-Hydroxy-6-[2-((R)-6-hydroxymethyl-2-methyl-5,6,7,8-tetrahydro-naphthalen-1-yl)-ethyl]-tetrahydro-pyran-2-one

6’-hydroxymethyl simvistatin

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